1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 652797
• Molecular Formular: C20H25ClN2O4
• Molecular Mass: 392.8765
• Monoisotopic Mass: 392.15028497
• SMILES: N1([C@H](C(=O)N2CCC(C(=O)O)(Cc3c(Cl)cccc3)CC2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCC(CC1)(Cc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C20H25ClN2O4/c1-14(24)23-10-4-7-17(23)18(25)22-11-8-20(9-12-22,19(26)27)13-15-5-2-3-6-16(15)21/h2-3,5-6,17H,4,7-13H2,1H3,(H,26,27)/t17-/m0/s1
• InChIKey: ZIPAZASQYXHASG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[(2S)-1-acetylpyrrolidin-2-yl]carbonyl}-4-(2-chlorobenzyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.227632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6721824
• LogD (pH = 7.4): -1.0497137
• Log P: 1.9647527
• Molar Refractivity: 101.6295 cm^3
• Polarizability: 39.514713 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.79
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4